6-bromo-N-[1-(oxolan-3-yl)piperidin-4-yl]quinazolin-4-amine

C17H21BrN4O — CID 133381158

IUPAC6-bromo-N-[1-(oxolan-3-yl)piperidin-4-yl]quinazolin-4-amine
SMILESBrc1ccc2ncnc(NC3CCN(C4CCOC4)CC3)c2c1
InChIInChI=1S/C17H21BrN4O/c18-12-1-2-16-15(9-12)17(20-11-19-16)21-13-3-6-22(7-4-13)14-5-8-23-10-14/h1-2,9,11,13-14H,3-8,10H2,(H,19,20,21)
InChIKeyQIUBBQMZFAEJTO-UHFFFAOYSA-N
MW377.29 g/mol
LogP3.06
Rot. Bonds3

About 6-bromo-N-[1-(oxolan-3-yl)piperidin-4-yl]quinazolin-4-amine

6-bromo-N-[1-(oxolan-3-yl)piperidin-4-yl]quinazolin-4-amine (PubChem CID 133381158) has the molecular formula C17H21BrN4O and a molecular weight of 377.29 g/mol. Its IUPAC name is 6-bromo-N-[1-(oxolan-3-yl)piperidin-4-yl]quinazolin-4-amine.

Molecular Properties

Compound Name6-bromo-N-[1-(oxolan-3-yl)piperidin-4-yl]quinazolin-4-amine
PubChem CID133381158
Molecular FormulaC17H21BrN4O
Molecular Weight377.29 g/mol
Exact Mass376.09
IUPAC Name6-bromo-N-[1-(oxolan-3-yl)piperidin-4-yl]quinazolin-4-amine
SMILESBrc1ccc2ncnc(NC3CCN(C4CCOC4)CC3)c2c1
InChIInChI=1S/C17H21BrN4O/c18-12-1-2-16-15(9-12)17(20-11-19-16)21-13-3-6-22(7-4-13)14-5-8-23-10-14/h1-2,9,11,13-14H,3-8,10H2,(H,19,20,21)
InChIKeyQIUBBQMZFAEJTO-UHFFFAOYSA-N
XLogP3.06
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.29
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[1-(oxolan-3-yl)piperidin-4-yl]quinazolin-4-amine?
The IUPAC name of 6-bromo-N-[1-(oxolan-3-yl)piperidin-4-yl]quinazolin-4-amine (CID 133381158) is 6-bromo-N-[1-(oxolan-3-yl)piperidin-4-yl]quinazolin-4-amine.
What is the SMILES notation for 6-bromo-N-[1-(oxolan-3-yl)piperidin-4-yl]quinazolin-4-amine?
The canonical SMILES for 6-bromo-N-[1-(oxolan-3-yl)piperidin-4-yl]quinazolin-4-amine is Brc1ccc2ncnc(NC3CCN(C4CCOC4)CC3)c2c1.
What is the InChIKey of 6-bromo-N-[1-(oxolan-3-yl)piperidin-4-yl]quinazolin-4-amine?
The InChIKey is QIUBBQMZFAEJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4O/c18-12-1-2-16-15(9-12)17(20-11-19-16)21-13-3-6-22(7-4-13)14-5-8-23-10-14/h1-2,9,11,13-14H,3-8,10H2,(H,19,20,21).
What are the key properties of 6-bromo-N-[1-(oxolan-3-yl)piperidin-4-yl]quinazolin-4-amine?
6-bromo-N-[1-(oxolan-3-yl)piperidin-4-yl]quinazolin-4-amine has a molecular weight of 377.29 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[1-(oxolan-3-yl)piperidin-4-yl]quinazolin-4-amine is sourced from PubChem (CID 133381158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).